2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C24H25N5O3 — CID 10432901

IUPAC2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCOc1ccc(C(=O)N2CC3CC2CN3c2nc(-c3ccncc3)cc(=O)n2C)cc1
InChIInChI=1S/C24H25N5O3/c1-3-32-20-6-4-17(5-7-20)23(31)28-14-19-12-18(28)15-29(19)24-26-21(13-22(30)27(24)2)16-8-10-25-11-9-16/h4-11,13,18-19H,3,12,14-15H2,1-2H3
InChIKeyAVELZXMOTPFXGI-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.34
Rot. Bonds5

About 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 10432901) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID10432901
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCOc1ccc(C(=O)N2CC3CC2CN3c2nc(-c3ccncc3)cc(=O)n2C)cc1
InChIInChI=1S/C24H25N5O3/c1-3-32-20-6-4-17(5-7-20)23(31)28-14-19-12-18(28)15-29(19)24-26-21(13-22(30)27(24)2)16-8-10-25-11-9-16/h4-11,13,18-19H,3,12,14-15H2,1-2H3
InChIKeyAVELZXMOTPFXGI-UHFFFAOYSA-N
XLogP2.34
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-2-[(1R)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-pyrimidin-4-ylpyrimidin-4-one
CID 25253181
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692
N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide
CID 173296768
tert-butyl 4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazine-1-carboxylate
CID 143560928
(4-ethoxyphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178518
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
2-(4-ethoxyphenoxy)-N-(1-pyridin-4-ylethyl)acetamide
CID 18160473
2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 91456460
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one
CID 35754459
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69488890
methyl 1-(4-ethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970845

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 10432901) is 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CCOc1ccc(C(=O)N2CC3CC2CN3c2nc(-c3ccncc3)cc(=O)n2C)cc1.
What is the InChIKey of 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is AVELZXMOTPFXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-3-32-20-6-4-17(5-7-20)23(31)28-14-19-12-18(28)15-29(19)24-26-21(13-22(30)27(24)2)16-8-10-25-11-9-16/h4-11,13,18-19H,3,12,14-15H2,1-2H3.
What are the key properties of 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 431.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 10432901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).